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37 * \brief Implements high-level PME GPU functions which do not require GPU framework-specific code.
39 * \author Aleksei Iupinov <a.yupinov@gmail.com>
40 * \ingroup module_ewald
49 #include "gromacs/ewald/pme.h"
50 #include "gromacs/mdtypes/inputrec.h"
51 #include "gromacs/utility/exceptions.h"
52 #include "gromacs/utility/fatalerror.h"
53 #include "gromacs/utility/gmxassert.h"
54 #include "gromacs/utility/stringutil.h"
56 #include "pme-gpu-internal.h"
58 #include "pme-internal.h"
59 #include "pme-solve.h"
61 bool pme_gpu_task_enabled(const gmx_pme_t *pme)
63 return (pme != nullptr) && (pme->runMode != PmeRunMode::CPU);
66 bool pme_gpu_supports_input(const t_inputrec *ir, std::string *error)
68 std::list<std::string> errorReasons;
69 if (!EEL_PME(ir->coulombtype))
71 errorReasons.push_back("systems that do not use PME for electrostatics");
73 if (ir->pme_order != 4)
75 errorReasons.push_back("interpolation orders other than 4");
77 if (ir->efep != efepNO)
79 errorReasons.push_back("free energy calculations (multiple grids)");
81 if (EVDW_PME(ir->vdwtype))
83 errorReasons.push_back("Lennard-Jones PME");
87 errorReasons.push_back("double precision");
90 #if GMX_GPU != GMX_GPU_CUDA
92 errorReasons.push_back("non-CUDA build of GROMACS");
95 if (ir->cutoff_scheme == ecutsGROUP)
97 errorReasons.push_back("group cutoff scheme");
101 errorReasons.push_back("test particle insertion");
104 bool inputSupported = errorReasons.empty();
105 if (!inputSupported && error)
107 std::string regressionTestMarker = "PME GPU does not support";
108 // this prefix is tested for in the regression tests script gmxtest.pl
109 *error = regressionTestMarker + ": " + gmx::joinStrings(errorReasons, "; ") + ".";
111 return inputSupported;
114 void pme_gpu_reset_timings(const gmx_pme_t *pme)
116 if (pme_gpu_active(pme))
118 pme_gpu_reset_timings(pme->gpu);
122 void pme_gpu_get_timings(const gmx_pme_t *pme, gmx_wallclock_gpu_pme_t *timings)
124 if (pme_gpu_active(pme))
126 pme_gpu_get_timings(pme->gpu, timings);
130 void pme_gpu_get_results(const gmx_pme_t *pme,
131 gmx_wallcycle_t wcycle,
135 GMX_ASSERT(pme_gpu_active(pme), "This should be a GPU run of PME but it is not enabled.");
137 const bool haveComputedEnergyAndVirial = pme->gpu->settings.stepFlags & GMX_PME_CALC_ENER_VIR;
138 const bool haveComputedForces = pme->gpu->settings.stepFlags & GMX_PME_CALC_F;
140 // The wallcycle hierarchy is messy - we pause ewcFORCE just to exclude the PME GPU sync time
141 wallcycle_stop(wcycle, ewcFORCE);
143 wallcycle_start(wcycle, ewcWAIT_GPU_PME_GATHER);
144 pme_gpu_finish_step(pme->gpu, haveComputedForces, haveComputedEnergyAndVirial);
145 wallcycle_stop(wcycle, ewcWAIT_GPU_PME_GATHER);
147 wallcycle_start_nocount(wcycle, ewcFORCE);
149 if (haveComputedEnergyAndVirial)
153 if (pme_gpu_performs_solve(pme->gpu))
155 pme_gpu_get_energy_virial(pme->gpu, energy_q, vir_q);
159 get_pme_ener_vir_q(pme->solve_work, pme->nthread, energy_q, vir_q);
167 /* No additional haveComputedForces code since forces are copied to the output host buffer with no transformation. */